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Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

January 2021 issue

Highlighted illustration

Cover illustration: N-Salicyl­idene-p-amino­benzoic acid crystals undergo a two-step gas-solid reaction with aqua-ammonia vapour in the crystalline state. Moreover, the photochromic behaviour of the crystals was switched from OFF to ON and back to OFF through a phase transformation. See Sugiyama & Uekusa [Acta Cryst. (2021), C77, 56-60].

research papers


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The new quaternary thio­silicate, Li2PbSiS4 (dilithium lead silicon tetra­sulfide), crystallizes in the noncentrosymmetric stannite structure type and belongs to a large family of severely compressed chalcopyrite-like compounds. The structure features a relatively regular SiS4 tetra­hedron, a flattened LiS4 tetra­hedron, and a distorted PbS8 dodeca­hedron. Electronic structure calculations using density functional theory indicate that the yellow compound is an indirect bandgap semiconductor.

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Five new 1-benzoyl-3-(halogenophen­yl)thio­ureas have been synthesized and characterized. Hydrogen bonding, mol­ecular conformations and inter­molecular inter­actions have been examined in detail. The structures are described in com­parison to related previously described 1-benzoyl­thio­ureas.

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Two conformational polymorphic structures of dipharmacophore 3-cyclo­propyl-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-1,2,4-oxa­diazole have been studied in detail using both X-ray diffraction and quantum chemical calculations. Stacking inter­actions of different types are strongest in the two crystals. In addition, the polymorphic structures differ with regard to the type of main structural motif of the crystal packing, which is a double column in the monoclinic structure and a single column in the ortho­rhom­bic structure.

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The semirigid organic ligand 4-{2-[(pyridin-3-yl)meth­yl]-2H-tetra­zol-5-yl}pyridine, with tetra­zole and pyridine fragments, has been used successfully to prepare coordination com­plexes with ZnII salts. The ligand displays different conformations during the process of constructing coordination com­plexes. The results indicate that the selection of different counter-anions and different solvents plays an important role in the construction of various coordination com­plexes and has an important effect on the fluorescence properties through the hydrogen-bonding system and weak C—Cl⋯π or π–π inter­actions.

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Methyl 4-amino-3-phenyl­iso­thia­zole-5-car­box­yl­ate, being a close analogue of amflutizole, was used to study the capability of iso­thia­zole to form polymorphic structures. The application of experimental methods and quantum chemical calculations allowed an indication of the differences in the crystal packing of the noncentrosymmetric structure obtained due to faster crystallization and the centrosymmetric structure formed due to slower crystallization from a denser solvent.

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The structures of two cocrystals of tri­thio­cyanuric acid with 2,2′-bipyridyl and 4-methyl­benzohydrazide have been determined. In the crystalline state, the mol­ecular com­ponents are linked by N—H⋯S hydrogen bonds, forming R_{2}^{2}(8) synthons. The observed tautomerism of tri­thio­cyanuric acid was characterized by quantum chemistry methods.

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N-Salicyl­idene-p-amino­benzoic acid crystals undergo a two-step gas–solid reaction with aqua–ammonia vapour in the crystalline state. Moreover, the photochromic behaviour of the crystals was switched from OFF to ON and back to OFF through a phase transformation.

Special and virtual issues

Acta Crystallographica Section C has recently published special issues on

Polyoxometalates (November 2018)

NMR Crystallography (March 2017)

Scorpionates: a golden anniversary (November 2016)

Full details are available on the special issues page.

The latest virtual issue features Coordination polymers, with an introduction by Len Barbour.

What are the 'most read' articles from the recent special issues?

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